[7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate

C29H30Cl2N2O3 — CID 68562427

IUPAC[7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate
SMILESCc1ccccc1Nc1ccc(C(=O)N2CCCC(OC(=O)CCCCl)c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C29H30Cl2N2O3/c1-19-7-3-4-8-25(19)32-22-12-13-23(20(2)17-22)29(35)33-16-6-9-27(36-28(34)10-5-15-30)24-18-21(31)11-14-26(24)33/h3-4,7-8,11-14,17-18,27,32H,5-6,9-10,15-16H2,1-2H3
InChIKeyDVBBDQOKWTYBCA-UHFFFAOYSA-N
MW525.48 g/mol
LogP7.74
Rot. Bonds7

About [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate

[7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate (PubChem CID 68562427) has the molecular formula C29H30Cl2N2O3 and a molecular weight of 525.48 g/mol. Its IUPAC name is [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate.

Molecular Properties

Compound Name[7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate
PubChem CID68562427
Molecular FormulaC29H30Cl2N2O3
Molecular Weight525.48 g/mol
Exact Mass524.16
IUPAC Name[7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate
SMILESCc1ccccc1Nc1ccc(C(=O)N2CCCC(OC(=O)CCCCl)c3cc(Cl)ccc32)c(C)c1
InChIInChI=1S/C29H30Cl2N2O3/c1-19-7-3-4-8-25(19)32-22-12-13-23(20(2)17-22)29(35)33-16-6-9-27(36-28(34)10-5-15-30)24-18-21(31)11-14-26(24)33/h3-4,7-8,11-14,17-18,27,32H,5-6,9-10,15-16H2,1-2H3
InChIKeyDVBBDQOKWTYBCA-UHFFFAOYSA-N
XLogP7.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.48
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate?
The IUPAC name of [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate (CID 68562427) is [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate.
What is the SMILES notation for [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate?
The canonical SMILES for [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate is Cc1ccccc1Nc1ccc(C(=O)N2CCCC(OC(=O)CCCCl)c3cc(Cl)ccc32)c(C)c1.
What is the InChIKey of [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate?
The InChIKey is DVBBDQOKWTYBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O3/c1-19-7-3-4-8-25(19)32-22-12-13-23(20(2)17-22)29(35)33-16-6-9-27(36-28(34)10-5-15-30)24-18-21(31)11-14-26(24)33/h3-4,7-8,11-14,17-18,27,32H,5-6,9-10,15-16H2,1-2H3.
What are the key properties of [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate?
[7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate has a molecular weight of 525.48 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-1-[2-methyl-4-(2-methylanilino)benzoyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl] 4-chlorobutanoate is sourced from PubChem (CID 68562427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).